# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.065000019967556*${_u_distance} variable latticeconst_converted equal 4.065000019967556*1 lattice fcc ${latticeconst_converted} lattice fcc 4.06500001996756 Lattice spacing in x,y,z = 4.065 4.065 4.065 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.65 40.65 40.65) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000472069 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Zhakhovsky_2009_Au__MO_173248269481_000 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67170.9756148454 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67170.9756148454/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67170.9756148454/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67170.9756148454/(1*1*${_u_distance}) variable V0_metal equal 67170.9756148454/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67170.9756148454*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67170.9756148454 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15067.791 -15067.791 -15240 -15240 333.15 333.15 67170.976 67170.976 2738.351 2738.351 1000 -14874.442 -14874.442 -15055.194 -15055.194 349.67847 349.67847 68316.515 68316.515 478.96949 478.96949 Loop time of 31.6124 on 1 procs for 1000 steps with 4000 atoms Performance: 2.733 ns/day, 8.781 hours/ns, 31.633 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.026 | 31.026 | 31.026 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11352 | 0.11352 | 0.11352 | 0.0 | 0.36 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.4513 | 0.4513 | 0.4513 | 0.0 | 1.43 Other | | 0.02155 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14874.442 -14874.442 -15055.194 -15055.194 349.67847 349.67847 68316.515 68316.515 478.96949 478.96949 2000 -14896.903 -14896.903 -15069.165 -15069.165 333.25178 333.25178 68238.681 68238.681 384.05806 384.05806 Loop time of 31.3789 on 1 procs for 1000 steps with 4000 atoms Performance: 2.753 ns/day, 8.716 hours/ns, 31.869 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.972 | 30.972 | 30.972 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086023 | 0.086023 | 0.086023 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29784 | 0.29784 | 0.29784 | 0.0 | 0.95 Other | | 0.02319 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697346 ave 697346 max 697346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697346 Ave neighs/atom = 174.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14896.903 -14896.903 -15069.165 -15069.165 333.25178 333.25178 68238.681 68238.681 384.05806 384.05806 3000 -14888.771 -14888.771 -15060.033 -15060.033 331.31882 331.31882 68321.151 68321.151 -407.28394 -407.28394 Loop time of 31.4954 on 1 procs for 1000 steps with 4000 atoms Performance: 2.743 ns/day, 8.749 hours/ns, 31.751 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.148 | 31.148 | 31.148 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054044 | 0.054044 | 0.054044 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.25191 | 0.25191 | 0.25191 | 0.0 | 0.80 Other | | 0.04142 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699150 ave 699150 max 699150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699150 Ave neighs/atom = 174.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14888.771 -14888.771 -15060.033 -15060.033 331.31882 331.31882 68321.151 68321.151 -407.28394 -407.28394 4000 -14886.251 -14886.251 -15060.364 -15060.364 336.83491 336.83491 68410.219 68410.219 -2672.4174 -2672.4174 Loop time of 31.3293 on 1 procs for 1000 steps with 4000 atoms Performance: 2.758 ns/day, 8.703 hours/ns, 31.919 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.873 | 30.873 | 30.873 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11401 | 0.11401 | 0.11401 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.32066 | 0.32066 | 0.32066 | 0.0 | 1.02 Other | | 0.02136 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698116 ave 698116 max 698116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698116 Ave neighs/atom = 174.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14886.251 -14886.251 -15060.364 -15060.364 336.83491 336.83491 68410.219 68410.219 -2672.4174 -2672.4174 5000 -14893.82 -14893.82 -15063.854 -15063.854 328.94124 328.94124 68279.66 68279.66 24.387081 24.387081 Loop time of 31.5658 on 1 procs for 1000 steps with 4000 atoms Performance: 2.737 ns/day, 8.768 hours/ns, 31.680 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.076 | 31.076 | 31.076 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13902 | 0.13902 | 0.13902 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31626 | 0.31626 | 0.31626 | 0.0 | 1.00 Other | | 0.03493 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697526 ave 697526 max 697526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697526 Ave neighs/atom = 174.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 328.299206179854, Press = 301.049365799824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14893.82 -14893.82 -15063.854 -15063.854 328.94124 328.94124 68279.66 68279.66 24.387081 24.387081 6000 -14887.525 -14887.525 -15060.031 -15060.031 333.7243 333.7243 68293.445 68293.445 258.75376 258.75376 Loop time of 31.5434 on 1 procs for 1000 steps with 4000 atoms Performance: 2.739 ns/day, 8.762 hours/ns, 31.702 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.031 | 31.031 | 31.031 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12094 | 0.12094 | 0.12094 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35002 | 0.35002 | 0.35002 | 0.0 | 1.11 Other | | 0.04145 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698658 ave 698658 max 698658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698658 Ave neighs/atom = 174.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.998094985329, Press = -6.20208400225575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14887.525 -14887.525 -15060.031 -15060.031 333.7243 333.7243 68293.445 68293.445 258.75376 258.75376 7000 -14891.248 -14891.248 -15063.881 -15063.881 333.97 333.97 68325.625 68325.625 -1033.5242 -1033.5242 Loop time of 31.5961 on 1 procs for 1000 steps with 4000 atoms Performance: 2.735 ns/day, 8.777 hours/ns, 31.649 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.186 | 31.186 | 31.186 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083724 | 0.083724 | 0.083724 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28465 | 0.28465 | 0.28465 | 0.0 | 0.90 Other | | 0.04158 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698154 ave 698154 max 698154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698154 Ave neighs/atom = 174.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.065408063332, Press = -2.92799501595037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14891.248 -14891.248 -15063.881 -15063.881 333.97 333.97 68325.625 68325.625 -1033.5242 -1033.5242 8000 -14892.938 -14892.938 -15063.277 -15063.277 329.53203 329.53203 68255.532 68255.532 874.37809 874.37809 Loop time of 30.5773 on 1 procs for 1000 steps with 4000 atoms Performance: 2.826 ns/day, 8.494 hours/ns, 32.704 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.148 | 30.148 | 30.148 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057244 | 0.057244 | 0.057244 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30203 | 0.30203 | 0.30203 | 0.0 | 0.99 Other | | 0.07005 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698430 ave 698430 max 698430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698430 Ave neighs/atom = 174.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.126083714913, Press = -13.3464226837298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14892.938 -14892.938 -15063.277 -15063.277 329.53203 329.53203 68255.532 68255.532 874.37809 874.37809 9000 -14888.13 -14888.13 -15062.223 -15062.223 336.79422 336.79422 68351.868 68351.868 -1516.1645 -1516.1645 Loop time of 38.0346 on 1 procs for 1000 steps with 4000 atoms Performance: 2.272 ns/day, 10.565 hours/ns, 26.292 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.478 | 37.478 | 37.478 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15403 | 0.15403 | 0.15403 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36156 | 0.36156 | 0.36156 | 0.0 | 0.95 Other | | 0.04127 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698696 ave 698696 max 698696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698696 Ave neighs/atom = 174.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.76269072484, Press = 1.97501069113155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14888.13 -14888.13 -15062.223 -15062.223 336.79422 336.79422 68351.868 68351.868 -1516.1645 -1516.1645 10000 -14890.28 -14890.28 -15062.967 -15062.967 334.07485 334.07485 68249.427 68249.427 1083.119 1083.119 Loop time of 37.1641 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.323 hours/ns, 26.908 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.702 | 36.702 | 36.702 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07396 | 0.07396 | 0.07396 | 0.0 | 0.20 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.36704 | 0.36704 | 0.36704 | 0.0 | 0.99 Other | | 0.02123 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698054 ave 698054 max 698054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698054 Ave neighs/atom = 174.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869019120349, Press = 4.61096368193674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14890.28 -14890.28 -15062.967 -15062.967 334.07485 334.07485 68249.427 68249.427 1083.119 1083.119 11000 -14886.705 -14886.705 -15062.212 -15062.212 339.53035 339.53035 68273.949 68273.949 599.92745 599.92745 Loop time of 38.0993 on 1 procs for 1000 steps with 4000 atoms Performance: 2.268 ns/day, 10.583 hours/ns, 26.247 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.436 | 37.436 | 37.436 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13393 | 0.13393 | 0.13393 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46727 | 0.46727 | 0.46727 | 0.0 | 1.23 Other | | 0.06159 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698806 ave 698806 max 698806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698806 Ave neighs/atom = 174.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.107662701415, Press = 5.3884113071315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14886.705 -14886.705 -15062.212 -15062.212 339.53035 339.53035 68273.949 68273.949 599.92745 599.92745 12000 -14892.103 -14892.103 -15063.529 -15063.529 331.63688 331.63688 68192.665 68192.665 2283.5142 2283.5142 Loop time of 37.0981 on 1 procs for 1000 steps with 4000 atoms Performance: 2.329 ns/day, 10.305 hours/ns, 26.956 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.569 | 36.569 | 36.569 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17421 | 0.17421 | 0.17421 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30337 | 0.30337 | 0.30337 | 0.0 | 0.82 Other | | 0.05168 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698590 ave 698590 max 698590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698590 Ave neighs/atom = 174.648 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.250390734898, Press = -1.5185186603272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14892.103 -14892.103 -15063.529 -15063.529 331.63688 331.63688 68192.665 68192.665 2283.5142 2283.5142 13000 -14892.47 -14892.47 -15063.409 -15063.409 330.69312 330.69312 68208.364 68208.364 1977.2375 1977.2375 Loop time of 37.3166 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.366 hours/ns, 26.798 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.842 | 36.842 | 36.842 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13437 | 0.13437 | 0.13437 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26924 | 0.26924 | 0.26924 | 0.0 | 0.72 Other | | 0.07058 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699422 ave 699422 max 699422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699422 Ave neighs/atom = 174.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.331950087779, Press = -2.83659320017875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14892.47 -14892.47 -15063.409 -15063.409 330.69312 330.69312 68208.364 68208.364 1977.2375 1977.2375 14000 -14882.205 -14882.205 -15059.684 -15059.684 343.34674 343.34674 68258.288 68258.288 1338.8165 1338.8165 Loop time of 36.0865 on 1 procs for 1000 steps with 4000 atoms Performance: 2.394 ns/day, 10.024 hours/ns, 27.711 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.411 | 35.411 | 35.411 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20398 | 0.20398 | 0.20398 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36967 | 0.36967 | 0.36967 | 0.0 | 1.02 Other | | 0.1015 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698996 ave 698996 max 698996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698996 Ave neighs/atom = 174.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.449373787001, Press = -3.76763952018597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14882.205 -14882.205 -15059.684 -15059.684 343.34674 343.34674 68258.288 68258.288 1338.8165 1338.8165 15000 -14888.717 -14888.717 -15060.788 -15060.788 332.88197 332.88197 68317.988 68317.988 -370.60799 -370.60799 Loop time of 35.8898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.407 ns/day, 9.969 hours/ns, 27.863 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.246 | 35.246 | 35.246 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094109 | 0.094109 | 0.094109 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44802 | 0.44802 | 0.44802 | 0.0 | 1.25 Other | | 0.1018 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698226 ave 698226 max 698226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698226 Ave neighs/atom = 174.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.371132392424, Press = 0.224611505341419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14888.717 -14888.717 -15060.788 -15060.788 332.88197 332.88197 68317.988 68317.988 -370.60799 -370.60799 16000 -14893.034 -14893.034 -15063.531 -15063.531 329.83802 329.83802 68275.019 68275.019 210.00913 210.00913 Loop time of 33.0956 on 1 procs for 1000 steps with 4000 atoms Performance: 2.611 ns/day, 9.193 hours/ns, 30.215 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.443 | 32.443 | 32.443 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17426 | 0.17426 | 0.17426 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43722 | 0.43722 | 0.43722 | 0.0 | 1.32 Other | | 0.04135 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698196 ave 698196 max 698196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698196 Ave neighs/atom = 174.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.352922015298, Press = -5.0964957443494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14893.034 -14893.034 -15063.531 -15063.531 329.83802 329.83802 68275.019 68275.019 210.00913 210.00913 17000 -14893.209 -14893.209 -15059.99 -15059.99 322.64858 322.64858 68346.43 68346.43 -1142.629 -1142.629 Loop time of 31.0511 on 1 procs for 1000 steps with 4000 atoms Performance: 2.783 ns/day, 8.625 hours/ns, 32.205 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.57 | 30.57 | 30.57 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13401 | 0.13401 | 0.13401 | 0.0 | 0.43 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28567 | 0.28567 | 0.28567 | 0.0 | 0.92 Other | | 0.06158 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698828 ave 698828 max 698828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698828 Ave neighs/atom = 174.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.428253518217, Press = 0.783582458991832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14893.209 -14893.209 -15059.99 -15059.99 322.64858 322.64858 68346.43 68346.43 -1142.629 -1142.629 18000 -14886.304 -14886.304 -15056.85 -15056.85 329.93241 329.93241 68326.9 68326.9 -60.503493 -60.503493 Loop time of 29.296 on 1 procs for 1000 steps with 4000 atoms Performance: 2.949 ns/day, 8.138 hours/ns, 34.134 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.934 | 28.934 | 28.934 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074007 | 0.074007 | 0.074007 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24663 | 0.24663 | 0.24663 | 0.0 | 0.84 Other | | 0.04138 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698006 ave 698006 max 698006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698006 Ave neighs/atom = 174.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.471190177594, Press = 0.678420603520192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14886.304 -14886.304 -15056.85 -15056.85 329.93241 329.93241 68326.9 68326.9 -60.503493 -60.503493 19000 -14890.978 -14890.978 -15062.659 -15062.659 332.12957 332.12957 68246.487 68246.487 1178.5939 1178.5939 Loop time of 29.4128 on 1 procs for 1000 steps with 4000 atoms Performance: 2.937 ns/day, 8.170 hours/ns, 33.999 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.951 | 28.951 | 28.951 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074068 | 0.074068 | 0.074068 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30597 | 0.30597 | 0.30597 | 0.0 | 1.04 Other | | 0.08128 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698048 ave 698048 max 698048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698048 Ave neighs/atom = 174.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.519021889637, Press = 0.395262321361383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14890.978 -14890.978 -15062.659 -15062.659 332.12957 332.12957 68246.487 68246.487 1178.5939 1178.5939 20000 -14896.203 -14896.203 -15064.056 -15064.056 324.72188 324.72188 68318.29 68318.29 -1030.374 -1030.374 Loop time of 27.1904 on 1 procs for 1000 steps with 4000 atoms Performance: 3.178 ns/day, 7.553 hours/ns, 36.778 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.774 | 26.774 | 26.774 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072082 | 0.072082 | 0.072082 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32285 | 0.32285 | 0.32285 | 0.0 | 1.19 Other | | 0.02133 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698858 ave 698858 max 698858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698858 Ave neighs/atom = 174.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.488794172546, Press = -1.32539467826496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14896.203 -14896.203 -15064.056 -15064.056 324.72188 324.72188 68318.29 68318.29 -1030.374 -1030.374 21000 -14890.017 -14890.017 -15061.389 -15061.389 331.53096 331.53096 68229.243 68229.243 1716.4861 1716.4861 Loop time of 28.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 3.060 ns/day, 7.844 hours/ns, 35.414 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.755 | 27.755 | 27.755 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094248 | 0.094248 | 0.094248 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34711 | 0.34711 | 0.34711 | 0.0 | 1.23 Other | | 0.04155 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698354 ave 698354 max 698354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698354 Ave neighs/atom = 174.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415326373932, Press = 0.52688198519357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14890.017 -14890.017 -15061.389 -15061.389 331.53096 331.53096 68229.243 68229.243 1716.4861 1716.4861 22000 -14884.878 -14884.878 -15060.309 -15060.309 339.38182 339.38182 68314.287 68314.287 -266.81647 -266.81647 Loop time of 25.614 on 1 procs for 1000 steps with 4000 atoms Performance: 3.373 ns/day, 7.115 hours/ns, 39.041 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.132 | 25.132 | 25.132 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11464 | 0.11464 | 0.11464 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28578 | 0.28578 | 0.28578 | 0.0 | 1.12 Other | | 0.08143 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698732 ave 698732 max 698732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698732 Ave neighs/atom = 174.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.514054035034, Press = -0.837206001235943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14884.878 -14884.878 -15060.309 -15060.309 339.38182 339.38182 68314.287 68314.287 -266.81647 -266.81647 23000 -14890.764 -14890.764 -15062.146 -15062.146 331.55119 331.55119 68350.988 68350.988 -1440.5098 -1440.5098 Loop time of 26.7149 on 1 procs for 1000 steps with 4000 atoms Performance: 3.234 ns/day, 7.421 hours/ns, 37.432 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.194 | 26.194 | 26.194 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094354 | 0.094354 | 0.094354 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36544 | 0.36544 | 0.36544 | 0.0 | 1.37 Other | | 0.06157 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698406 ave 698406 max 698406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698406 Ave neighs/atom = 174.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.430120172542, Press = -0.317999477279022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14890.764 -14890.764 -15062.146 -15062.146 331.55119 331.55119 68350.988 68350.988 -1440.5098 -1440.5098 24000 -14891.142 -14891.142 -15062.817 -15062.817 332.11725 332.11725 68340.802 68340.802 -1316.4003 -1316.4003 Loop time of 25.2583 on 1 procs for 1000 steps with 4000 atoms Performance: 3.421 ns/day, 7.016 hours/ns, 39.591 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.896 | 24.896 | 24.896 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054145 | 0.054145 | 0.054145 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28698 | 0.28698 | 0.28698 | 0.0 | 1.14 Other | | 0.02131 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698000 ave 698000 max 698000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698000 Ave neighs/atom = 174.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.459904957213, Press = 1.41282437000081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14891.142 -14891.142 -15062.817 -15062.817 332.11725 332.11725 68340.802 68340.802 -1316.4003 -1316.4003 25000 -14888.575 -14888.575 -15062.682 -15062.682 336.82044 336.82044 68246.207 68246.207 1161.4717 1161.4717 Loop time of 28.98 on 1 procs for 1000 steps with 4000 atoms Performance: 2.981 ns/day, 8.050 hours/ns, 34.507 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.518 | 28.518 | 28.518 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074121 | 0.074121 | 0.074121 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34655 | 0.34655 | 0.34655 | 0.0 | 1.20 Other | | 0.04144 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698188 ave 698188 max 698188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698188 Ave neighs/atom = 174.547 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.454265190403, Press = 1.14925708489622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14888.575 -14888.575 -15062.682 -15062.682 336.82044 336.82044 68246.207 68246.207 1161.4717 1161.4717 26000 -14888.403 -14888.403 -15058.786 -15058.786 329.61695 329.61695 68320.253 68320.253 -263.50888 -263.50888 Loop time of 23.5725 on 1 procs for 1000 steps with 4000 atoms Performance: 3.665 ns/day, 6.548 hours/ns, 42.422 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.192 | 23.192 | 23.192 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093909 | 0.093909 | 0.093909 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24507 | 0.24507 | 0.24507 | 0.0 | 1.04 Other | | 0.04169 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699010 ave 699010 max 699010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699010 Ave neighs/atom = 174.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.435470916081, Press = -0.480075911603995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14888.403 -14888.403 -15058.786 -15058.786 329.61695 329.61695 68320.253 68320.253 -263.50888 -263.50888 27000 -14888.573 -14888.573 -15061.66 -15061.66 334.84797 334.84797 68313.304 68313.304 -564.98089 -564.98089 Loop time of 23.7576 on 1 procs for 1000 steps with 4000 atoms Performance: 3.637 ns/day, 6.599 hours/ns, 42.092 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.453 | 23.453 | 23.453 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074426 | 0.074426 | 0.074426 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20843 | 0.20843 | 0.20843 | 0.0 | 0.88 Other | | 0.02131 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698324 ave 698324 max 698324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698324 Ave neighs/atom = 174.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.452541329618, Press = -0.110708886442661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14888.573 -14888.573 -15061.66 -15061.66 334.84797 334.84797 68313.304 68313.304 -564.98089 -564.98089 28000 -14896.347 -14896.347 -15068.519 -15068.519 333.07865 333.07865 68298.391 68298.391 -1081.6335 -1081.6335 Loop time of 22.1566 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.155 hours/ns, 45.133 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.817 | 21.817 | 21.817 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10392 | 0.10392 | 0.10392 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21457 | 0.21457 | 0.21457 | 0.0 | 0.97 Other | | 0.02099 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698198 ave 698198 max 698198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698198 Ave neighs/atom = 174.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.403713133256, Press = -1.39799974504559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14896.347 -14896.347 -15068.519 -15068.519 333.07865 333.07865 68298.391 68298.391 -1081.6335 -1081.6335 29000 -14884.481 -14884.481 -15058.403 -15058.403 336.46278 336.46278 68308.784 68308.784 161.35599 161.35599 Loop time of 26.9609 on 1 procs for 1000 steps with 4000 atoms Performance: 3.205 ns/day, 7.489 hours/ns, 37.091 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.581 | 26.581 | 26.581 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073205 | 0.073205 | 0.073205 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26536 | 0.26536 | 0.26536 | 0.0 | 0.98 Other | | 0.04122 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698734 ave 698734 max 698734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698734 Ave neighs/atom = 174.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.386516523747, Press = 0.847549027627584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14884.481 -14884.481 -15058.403 -15058.403 336.46278 336.46278 68308.784 68308.784 161.35599 161.35599 30000 -14890.542 -14890.542 -15062.033 -15062.033 331.7616 331.7616 68278.505 68278.505 362.34664 362.34664 Loop time of 30.8731 on 1 procs for 1000 steps with 4000 atoms Performance: 2.799 ns/day, 8.576 hours/ns, 32.391 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.319 | 30.319 | 30.319 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37813 | 0.37813 | 0.37813 | 0.0 | 1.22 Other | | 0.02173 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698288 ave 698288 max 698288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698288 Ave neighs/atom = 174.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415814531596, Press = -0.570477342292419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14890.542 -14890.542 -15062.033 -15062.033 331.7616 331.7616 68278.505 68278.505 362.34664 362.34664 31000 -14884.116 -14884.116 -15061.871 -15061.871 343.87862 343.87862 68322.405 68322.405 -678.64607 -678.64607 Loop time of 30.5454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.829 ns/day, 8.485 hours/ns, 32.738 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.173 | 30.173 | 30.173 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074046 | 0.074046 | 0.074046 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24697 | 0.24697 | 0.24697 | 0.0 | 0.81 Other | | 0.05164 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698468 ave 698468 max 698468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698468 Ave neighs/atom = 174.617 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.482857141545, Press = 0.24533431150885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14884.116 -14884.116 -15061.871 -15061.871 343.87862 343.87862 68322.405 68322.405 -678.64607 -678.64607 32000 -14893.023 -14893.023 -15063.649 -15063.649 330.08719 330.08719 68306.545 68306.545 -616.00757 -616.00757 Loop time of 31.0363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.784 ns/day, 8.621 hours/ns, 32.220 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.606 | 30.606 | 30.606 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073519 | 0.073519 | 0.073519 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29584 | 0.29584 | 0.29584 | 0.0 | 0.95 Other | | 0.0614 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698100 ave 698100 max 698100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698100 Ave neighs/atom = 174.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.447955876308, Press = -0.093684326772705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14893.023 -14893.023 -15063.649 -15063.649 330.08719 330.08719 68306.545 68306.545 -616.00757 -616.00757 33000 -14889.392 -14889.392 -15059.812 -15059.812 329.68878 329.68878 68279.698 68279.698 685.29742 685.29742 Loop time of 29.0493 on 1 procs for 1000 steps with 4000 atoms Performance: 2.974 ns/day, 8.069 hours/ns, 34.424 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.598 | 28.598 | 28.598 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094026 | 0.094026 | 0.094026 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33622 | 0.33622 | 0.33622 | 0.0 | 1.16 Other | | 0.02134 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698372 ave 698372 max 698372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698372 Ave neighs/atom = 174.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444318212542, Press = 2.11881339295266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14889.392 -14889.392 -15059.812 -15059.812 329.68878 329.68878 68279.698 68279.698 685.29742 685.29742 34000 -14890.627 -14890.627 -15063.663 -15063.663 334.74997 334.74997 68239.695 68239.695 1129.0876 1129.0876 Loop time of 28.7326 on 1 procs for 1000 steps with 4000 atoms Performance: 3.007 ns/day, 7.981 hours/ns, 34.804 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.302 | 28.302 | 28.302 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11384 | 0.11384 | 0.11384 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27565 | 0.27565 | 0.27565 | 0.0 | 0.96 Other | | 0.04119 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698224 ave 698224 max 698224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698224 Ave neighs/atom = 174.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.448803529889, Press = 1.81539159140647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14890.627 -14890.627 -15063.663 -15063.663 334.74997 334.74997 68239.695 68239.695 1129.0876 1129.0876 35000 -14890.312 -14890.312 -15061.711 -15061.711 331.58357 331.58357 68246.625 68246.625 1345.8156 1345.8156 Loop time of 24.1649 on 1 procs for 1000 steps with 4000 atoms Performance: 3.575 ns/day, 6.712 hours/ns, 41.382 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.726 | 23.726 | 23.726 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13333 | 0.13333 | 0.13333 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24457 | 0.24457 | 0.24457 | 0.0 | 1.01 Other | | 0.06111 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698768 ave 698768 max 698768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698768 Ave neighs/atom = 174.692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.414122226581, Press = 0.044824854269292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14890.312 -14890.312 -15061.711 -15061.711 331.58357 331.58357 68246.625 68246.625 1345.8156 1345.8156 36000 -14887.358 -14887.358 -15059.742 -15059.742 333.48988 333.48988 68281.186 68281.186 631.41095 631.41095 Loop time of 21.5299 on 1 procs for 1000 steps with 4000 atoms Performance: 4.013 ns/day, 5.981 hours/ns, 46.447 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.17 | 21.17 | 21.17 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053604 | 0.053604 | 0.053604 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26508 | 0.26508 | 0.26508 | 0.0 | 1.23 Other | | 0.04114 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698914 ave 698914 max 698914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698914 Ave neighs/atom = 174.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.388517636754, Press = -0.212242311650842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14887.358 -14887.358 -15059.742 -15059.742 333.48988 333.48988 68281.186 68281.186 631.41095 631.41095 37000 -14888.288 -14888.288 -15061.457 -15061.457 335.00675 335.00675 68260.723 68260.723 973.12325 973.12325 Loop time of 26.8919 on 1 procs for 1000 steps with 4000 atoms Performance: 3.213 ns/day, 7.470 hours/ns, 37.186 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.417 | 26.417 | 26.417 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21109 | 0.21109 | 0.21109 | 0.0 | 0.78 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24253 | 0.24253 | 0.24253 | 0.0 | 0.90 Other | | 0.02112 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698464 ave 698464 max 698464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698464 Ave neighs/atom = 174.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.368079301409, Press = -0.603063253163865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14888.288 -14888.288 -15061.457 -15061.457 335.00675 335.00675 68260.723 68260.723 973.12325 973.12325 38000 -14891.263 -14891.263 -15063.69 -15063.69 333.57156 333.57156 68316.067 68316.067 -732.40499 -732.40499 Loop time of 33.9488 on 1 procs for 1000 steps with 4000 atoms Performance: 2.545 ns/day, 9.430 hours/ns, 29.456 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.39 | 33.39 | 33.39 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36493 | 0.36493 | 0.36493 | 0.0 | 1.07 Other | | 0.0408 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698660 ave 698660 max 698660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698660 Ave neighs/atom = 174.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.353659020616, Press = -0.571495980884578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14891.263 -14891.263 -15063.69 -15063.69 333.57156 333.57156 68316.067 68316.067 -732.40499 -732.40499 39000 -14886.262 -14886.262 -15058.298 -15058.298 332.81433 332.81433 68312.436 68312.436 138.3201 138.3201 Loop time of 32.9724 on 1 procs for 1000 steps with 4000 atoms Performance: 2.620 ns/day, 9.159 hours/ns, 30.328 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.436 | 32.436 | 32.436 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13276 | 0.13276 | 0.13276 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34236 | 0.34236 | 0.34236 | 0.0 | 1.04 Other | | 0.06104 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698596 ave 698596 max 698596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698596 Ave neighs/atom = 174.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.381357540935, Press = 0.137377825355475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14886.262 -14886.262 -15058.298 -15058.298 332.81433 332.81433 68312.436 68312.436 138.3201 138.3201 40000 -14892.169 -14892.169 -15062.984 -15062.984 330.45244 330.45244 68257.219 68257.219 723.55144 723.55144 Loop time of 32.165 on 1 procs for 1000 steps with 4000 atoms Performance: 2.686 ns/day, 8.935 hours/ns, 31.090 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.69 | 31.69 | 31.69 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11243 | 0.11243 | 0.11243 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34208 | 0.34208 | 0.34208 | 0.0 | 1.06 Other | | 0.02095 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698262 ave 698262 max 698262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698262 Ave neighs/atom = 174.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.414040978444, Press = 1.52884485924983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14892.169 -14892.169 -15062.984 -15062.984 330.45244 330.45244 68257.219 68257.219 723.55144 723.55144 41000 -14887.577 -14887.577 -15059.4 -15059.4 332.40424 332.40424 68201.604 68201.604 2760.3386 2760.3386 Loop time of 32.097 on 1 procs for 1000 steps with 4000 atoms Performance: 2.692 ns/day, 8.916 hours/ns, 31.156 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.529 | 31.529 | 31.529 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11248 | 0.11248 | 0.11248 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39421 | 0.39421 | 0.39421 | 0.0 | 1.23 Other | | 0.06094 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698276 ave 698276 max 698276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698276 Ave neighs/atom = 174.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.398045608554, Press = 0.522465498668571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14887.577 -14887.577 -15059.4 -15059.4 332.40424 332.40424 68201.604 68201.604 2760.3386 2760.3386 42000 -14890.244 -14890.244 -15058.992 -15058.992 326.45412 326.45412 68245.72 68245.72 1753.6816 1753.6816 Loop time of 30.9698 on 1 procs for 1000 steps with 4000 atoms Performance: 2.790 ns/day, 8.603 hours/ns, 32.290 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.515 | 30.515 | 30.515 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11261 | 0.11261 | 0.11261 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26124 | 0.26124 | 0.26124 | 0.0 | 0.84 Other | | 0.08091 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699012 ave 699012 max 699012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699012 Ave neighs/atom = 174.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.449459388684, Press = 0.323252766786155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14890.244 -14890.244 -15058.992 -15058.992 326.45412 326.45412 68245.72 68245.72 1753.6816 1753.6816 43000 -14893.293 -14893.293 -15061.722 -15061.722 325.83696 325.83696 68254.464 68254.464 1051.4636 1051.4636 Loop time of 30.306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.851 ns/day, 8.418 hours/ns, 32.997 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.771 | 29.771 | 29.771 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092328 | 0.092328 | 0.092328 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4019 | 0.4019 | 0.4019 | 0.0 | 1.33 Other | | 0.04115 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698764 ave 698764 max 698764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698764 Ave neighs/atom = 174.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.411524635134, Press = -0.0995070193649108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14893.293 -14893.293 -15061.722 -15061.722 325.83696 325.83696 68254.464 68254.464 1051.4636 1051.4636 44000 -14888.935 -14888.935 -15064.357 -15064.357 339.3668 339.3668 68294.233 68294.233 -358.77113 -358.77113 Loop time of 30.5954 on 1 procs for 1000 steps with 4000 atoms Performance: 2.824 ns/day, 8.499 hours/ns, 32.685 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.12 | 30.12 | 30.12 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092326 | 0.092326 | 0.092326 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36165 | 0.36165 | 0.36165 | 0.0 | 1.18 Other | | 0.02107 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698710 ave 698710 max 698710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698710 Ave neighs/atom = 174.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.432770954824, Press = 0.45441822158697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -14888.935 -14888.935 -15064.357 -15064.357 339.3668 339.3668 68294.233 68294.233 -358.77113 -358.77113 45000 -14889.67 -14889.67 -15062.515 -15062.515 334.38098 334.38098 68292.505 68292.505 -0.42607503 -0.42607503 Loop time of 28.0491 on 1 procs for 1000 steps with 4000 atoms Performance: 3.080 ns/day, 7.791 hours/ns, 35.652 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.655 | 27.655 | 27.655 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13258 | 0.13258 | 0.13258 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2404 | 0.2404 | 0.2404 | 0.0 | 0.86 Other | | 0.0208 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698402 ave 698402 max 698402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698402 Ave neighs/atom = 174.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.443989675548, Press = -0.549945778340556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -14889.67 -14889.67 -15062.515 -15062.515 334.38098 334.38098 68292.505 68292.505 -0.42607503 -0.42607503 46000 -14882.509 -14882.509 -15059.446 -15059.446 342.29578 342.29578 68334.186 68334.186 -530.22062 -530.22062 Loop time of 25.9828 on 1 procs for 1000 steps with 4000 atoms Performance: 3.325 ns/day, 7.217 hours/ns, 38.487 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.489 | 25.489 | 25.489 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11236 | 0.11236 | 0.11236 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36067 | 0.36067 | 0.36067 | 0.0 | 1.39 Other | | 0.0206 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698550 ave 698550 max 698550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698550 Ave neighs/atom = 174.637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.479246088314, Press = -0.605552865013402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -14882.509 -14882.509 -15059.446 -15059.446 342.29578 342.29578 68334.186 68334.186 -530.22062 -530.22062 47000 -14890.847 -14890.847 -15059.759 -15059.759 326.77254 326.77254 68337.368 68337.368 -829.88767 -829.88767 Loop time of 23.3616 on 1 procs for 1000 steps with 4000 atoms Performance: 3.698 ns/day, 6.489 hours/ns, 42.805 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.898 | 22.898 | 22.898 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1125 | 0.1125 | 0.1125 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29005 | 0.29005 | 0.29005 | 0.0 | 1.24 Other | | 0.06085 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698104 ave 698104 max 698104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698104 Ave neighs/atom = 174.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.544383499055, Press = 0.0264792691211963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -14890.847 -14890.847 -15059.759 -15059.759 326.77254 326.77254 68337.368 68337.368 -829.88767 -829.88767 48000 -14885.779 -14885.779 -15062.322 -15062.322 341.53446 341.53446 68295.096 68295.096 -15.302284 -15.302284 Loop time of 24.4045 on 1 procs for 1000 steps with 4000 atoms Performance: 3.540 ns/day, 6.779 hours/ns, 40.976 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.007 | 24.007 | 24.007 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11226 | 0.11226 | 0.11226 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24428 | 0.24428 | 0.24428 | 0.0 | 1.00 Other | | 0.04086 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697992 ave 697992 max 697992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697992 Ave neighs/atom = 174.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.502730569979, Press = -1.28966752300579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -14885.779 -14885.779 -15062.322 -15062.322 341.53446 341.53446 68295.096 68295.096 -15.302284 -15.302284 49000 -14887.553 -14887.553 -15059.403 -15059.403 332.45519 332.45519 68341.354 68341.354 -799.17754 -799.17754 Loop time of 22.949 on 1 procs for 1000 steps with 4000 atoms Performance: 3.765 ns/day, 6.375 hours/ns, 43.575 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.608 | 22.608 | 22.608 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052201 | 0.052201 | 0.052201 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24794 | 0.24794 | 0.24794 | 0.0 | 1.08 Other | | 0.04084 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698570 ave 698570 max 698570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698570 Ave neighs/atom = 174.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.464251906486, Press = -0.182795354042339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -14887.553 -14887.553 -15059.403 -15059.403 332.45519 332.45519 68341.354 68341.354 -799.17754 -799.17754 50000 -14891.43 -14891.43 -15063.05 -15063.05 332.01075 332.01075 68303.343 68303.343 -301.6893 -301.6893 Loop time of 28.7 on 1 procs for 1000 steps with 4000 atoms Performance: 3.010 ns/day, 7.972 hours/ns, 34.843 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.207 | 28.207 | 28.207 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092214 | 0.092214 | 0.092214 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35926 | 0.35926 | 0.35926 | 0.0 | 1.25 Other | | 0.04101 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697736 ave 697736 max 697736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697736 Ave neighs/atom = 174.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.479667406658, Press = -0.0677554248707979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -14891.43 -14891.43 -15063.05 -15063.05 332.01075 332.01075 68303.343 68303.343 -301.6893 -301.6893 51000 -14892.823 -14892.823 -15064.561 -15064.561 332.23854 332.23854 68262.251 68262.251 468.49456 468.49456 Loop time of 30.1353 on 1 procs for 1000 steps with 4000 atoms Performance: 2.867 ns/day, 8.371 hours/ns, 33.184 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.623 | 29.623 | 29.623 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12182 | 0.12182 | 0.12182 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34949 | 0.34949 | 0.34949 | 0.0 | 1.16 Other | | 0.04063 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698554 ave 698554 max 698554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698554 Ave neighs/atom = 174.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.461793291915, Press = 0.211841426179484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -14892.823 -14892.823 -15064.561 -15064.561 332.23854 332.23854 68262.251 68262.251 468.49456 468.49456 52000 -14887.755 -14887.755 -15059.507 -15059.507 332.26505 332.26505 68286.146 68286.146 462.35305 462.35305 Loop time of 30.0679 on 1 procs for 1000 steps with 4000 atoms Performance: 2.873 ns/day, 8.352 hours/ns, 33.258 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.556 | 29.556 | 29.556 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071552 | 0.071552 | 0.071552 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39982 | 0.39982 | 0.39982 | 0.0 | 1.33 Other | | 0.04064 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698762 ave 698762 max 698762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698762 Ave neighs/atom = 174.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.463755214562, Press = -0.56887619020413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -14887.755 -14887.755 -15059.507 -15059.507 332.26505 332.26505 68286.146 68286.146 462.35305 462.35305 53000 -14891.653 -14891.653 -15063.798 -15063.798 333.0253 333.0253 68317.194 68317.194 -856.99144 -856.99144 Loop time of 30.0387 on 1 procs for 1000 steps with 4000 atoms Performance: 2.876 ns/day, 8.344 hours/ns, 33.290 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.526 | 29.526 | 29.526 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15277 | 0.15277 | 0.15277 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31943 | 0.31943 | 0.31943 | 0.0 | 1.06 Other | | 0.04078 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698234 ave 698234 max 698234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698234 Ave neighs/atom = 174.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.486356980205, Press = 0.67352612519562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -14891.653 -14891.653 -15063.798 -15063.798 333.0253 333.0253 68317.194 68317.194 -856.99144 -856.99144 54000 -14886.364 -14886.364 -15061.472 -15061.472 338.7596 338.7596 68309.497 68309.497 -333.14112 -333.14112 Loop time of 30.1198 on 1 procs for 1000 steps with 4000 atoms Performance: 2.869 ns/day, 8.367 hours/ns, 33.201 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.628 | 29.628 | 29.628 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13189 | 0.13189 | 0.13189 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31907 | 0.31907 | 0.31907 | 0.0 | 1.06 Other | | 0.04068 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698570 ave 698570 max 698570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698570 Ave neighs/atom = 174.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.483966191483, Press = 1.07470404292795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -14886.364 -14886.364 -15061.472 -15061.472 338.7596 338.7596 68309.497 68309.497 -333.14112 -333.14112 55000 -14889.907 -14889.907 -15061.984 -15061.984 332.89511 332.89511 68312.519 68312.519 -506.30411 -506.30411 Loop time of 30.009 on 1 procs for 1000 steps with 4000 atoms Performance: 2.879 ns/day, 8.336 hours/ns, 33.323 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.617 | 29.617 | 29.617 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071499 | 0.071499 | 0.071499 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25931 | 0.25931 | 0.25931 | 0.0 | 0.86 Other | | 0.06089 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698262 ave 698262 max 698262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698262 Ave neighs/atom = 174.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.453991789008, Press = 0.859997896123851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -14889.907 -14889.907 -15061.984 -15061.984 332.89511 332.89511 68312.519 68312.519 -506.30411 -506.30411 56000 -14893.665 -14893.665 -15064.258 -15064.258 330.02251 330.02251 68255.765 68255.765 625.84049 625.84049 Loop time of 29.9437 on 1 procs for 1000 steps with 4000 atoms Performance: 2.885 ns/day, 8.318 hours/ns, 33.396 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.502 | 29.502 | 29.502 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1016 | 0.1016 | 0.1016 | 0.0 | 0.34 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.27905 | 0.27905 | 0.27905 | 0.0 | 0.93 Other | | 0.06067 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698476 ave 698476 max 698476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698476 Ave neighs/atom = 174.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.4224317761, Press = -0.15053190160826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -14893.665 -14893.665 -15064.258 -15064.258 330.02251 330.02251 68255.765 68255.765 625.84049 625.84049 57000 -14889.113 -14889.113 -15064.052 -15064.052 338.43118 338.43118 68284.757 68284.757 1.0054894 1.0054894 Loop time of 29.9872 on 1 procs for 1000 steps with 4000 atoms Performance: 2.881 ns/day, 8.330 hours/ns, 33.348 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.566 | 29.566 | 29.566 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13167 | 0.13167 | 0.13167 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2685 | 0.2685 | 0.2685 | 0.0 | 0.90 Other | | 0.0206 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698748 ave 698748 max 698748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698748 Ave neighs/atom = 174.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.424439790698, Press = 0.120536136943704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -14889.113 -14889.113 -15064.052 -15064.052 338.43118 338.43118 68284.757 68284.757 1.0054894 1.0054894 58000 -14886.379 -14886.379 -15060.352 -15060.352 336.56124 336.56124 68357.687 68357.687 -1314.5352 -1314.5352 Loop time of 29.9812 on 1 procs for 1000 steps with 4000 atoms Performance: 2.882 ns/day, 8.328 hours/ns, 33.354 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.589 | 29.589 | 29.589 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091623 | 0.091623 | 0.091623 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2596 | 0.2596 | 0.2596 | 0.0 | 0.87 Other | | 0.04065 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698722 ave 698722 max 698722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698722 Ave neighs/atom = 174.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.447614204703, Press = 0.222020491889356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -14886.379 -14886.379 -15060.352 -15060.352 336.56124 336.56124 68357.687 68357.687 -1314.5352 -1314.5352 59000 -14890.706 -14890.706 -15064.757 -15064.757 336.71464 336.71464 68268.724 68268.724 211.89474 211.89474 Loop time of 29.8275 on 1 procs for 1000 steps with 4000 atoms Performance: 2.897 ns/day, 8.285 hours/ns, 33.526 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.266 | 29.266 | 29.266 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40872 | 0.40872 | 0.40872 | 0.0 | 1.37 Other | | 0.04073 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697926 ave 697926 max 697926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697926 Ave neighs/atom = 174.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.4596624612, Press = -0.350106214444158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -14890.706 -14890.706 -15064.757 -15064.757 336.71464 336.71464 68268.724 68268.724 211.89474 211.89474 60000 -14885.261 -14885.261 -15061.617 -15061.617 341.17262 341.17262 68251.503 68251.503 1211.4156 1211.4156 Loop time of 30.2643 on 1 procs for 1000 steps with 4000 atoms Performance: 2.855 ns/day, 8.407 hours/ns, 33.042 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.923 | 29.923 | 29.923 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11203 | 0.11203 | 0.11203 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20897 | 0.20897 | 0.20897 | 0.0 | 0.69 Other | | 0.02056 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699006 ave 699006 max 699006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699006 Ave neighs/atom = 174.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.478270246075, Press = -0.0843101605934738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -14885.261 -14885.261 -15061.617 -15061.617 341.17262 341.17262 68251.503 68251.503 1211.4156 1211.4156 61000 -14893.141 -14893.141 -15062.817 -15062.817 328.24871 328.24871 68328.155 68328.155 -1044.4385 -1044.4385 Loop time of 29.8877 on 1 procs for 1000 steps with 4000 atoms Performance: 2.891 ns/day, 8.302 hours/ns, 33.459 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.336 | 29.336 | 29.336 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11188 | 0.11188 | 0.11188 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41872 | 0.41872 | 0.41872 | 0.0 | 1.40 Other | | 0.02074 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698594 ave 698594 max 698594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698594 Ave neighs/atom = 174.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.44993818884, Press = -0.201433413112771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -14893.141 -14893.141 -15062.817 -15062.817 328.24871 328.24871 68328.155 68328.155 -1044.4385 -1044.4385 62000 -14887.345 -14887.345 -15061.224 -15061.224 336.38103 336.38103 68236.462 68236.462 1594.5474 1594.5474 Loop time of 27.0015 on 1 procs for 1000 steps with 4000 atoms Performance: 3.200 ns/day, 7.500 hours/ns, 37.035 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.57 | 26.57 | 26.57 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091582 | 0.091582 | 0.091582 | 0.0 | 0.34 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.29889 | 0.29889 | 0.29889 | 0.0 | 1.11 Other | | 0.04049 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698428 ave 698428 max 698428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698428 Ave neighs/atom = 174.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.456008260876, Press = -0.221337223125162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -14887.345 -14887.345 -15061.224 -15061.224 336.38103 336.38103 68236.462 68236.462 1594.5474 1594.5474 63000 -14887.931 -14887.931 -15061.383 -15061.383 335.55353 335.55353 68224.973 68224.973 1936.8795 1936.8795 Loop time of 28.5461 on 1 procs for 1000 steps with 4000 atoms Performance: 3.027 ns/day, 7.929 hours/ns, 35.031 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.076 | 28.076 | 28.076 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11168 | 0.11168 | 0.11168 | 0.0 | 0.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31798 | 0.31798 | 0.31798 | 0.0 | 1.11 Other | | 0.04051 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698732 ave 698732 max 698732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698732 Ave neighs/atom = 174.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.474902961374, Press = -0.19187805911087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -14887.931 -14887.931 -15061.383 -15061.383 335.55353 335.55353 68224.973 68224.973 1936.8795 1936.8795 64000 -14896.715 -14896.715 -15066.047 -15066.047 327.58423 327.58423 68250.669 68250.669 433.86789 433.86789 Loop time of 28.4009 on 1 procs for 1000 steps with 4000 atoms Performance: 3.042 ns/day, 7.889 hours/ns, 35.210 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.098 | 28.098 | 28.098 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052062 | 0.052062 | 0.052062 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18965 | 0.18965 | 0.18965 | 0.0 | 0.67 Other | | 0.06103 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699086 ave 699086 max 699086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699086 Ave neighs/atom = 174.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.439194037017, Press = -0.0207425316513896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -14896.715 -14896.715 -15066.047 -15066.047 327.58423 327.58423 68250.669 68250.669 433.86789 433.86789 65000 -14882.413 -14882.413 -15059.064 -15059.064 341.74289 341.74289 68276.696 68276.696 1009.3263 1009.3263 Loop time of 25.7964 on 1 procs for 1000 steps with 4000 atoms Performance: 3.349 ns/day, 7.166 hours/ns, 38.765 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.38 | 25.38 | 25.38 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13189 | 0.13189 | 0.13189 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24352 | 0.24352 | 0.24352 | 0.0 | 0.94 Other | | 0.04062 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699028 ave 699028 max 699028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699028 Ave neighs/atom = 174.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.434226515971, Press = -0.270974208078381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -14882.413 -14882.413 -15059.064 -15059.064 341.74289 341.74289 68276.696 68276.696 1009.3263 1009.3263 66000 -14891.11 -14891.11 -15063.739 -15063.739 333.96254 333.96254 68320.907 68320.907 -893.60792 -893.60792 Loop time of 27.822 on 1 procs for 1000 steps with 4000 atoms Performance: 3.105 ns/day, 7.728 hours/ns, 35.943 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.395 | 27.395 | 27.395 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11435 | 0.11435 | 0.11435 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.29207 | 0.29207 | 0.29207 | 0.0 | 1.05 Other | | 0.02072 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698444 ave 698444 max 698444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698444 Ave neighs/atom = 174.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.447778929963, Press = 0.596652557957964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -14891.11 -14891.11 -15063.739 -15063.739 333.96254 333.96254 68320.907 68320.907 -893.60792 -893.60792 67000 -14885.896 -14885.896 -15061.743 -15061.743 340.1887 340.1887 68284.178 68284.178 311.87015 311.87015 Loop time of 28.3126 on 1 procs for 1000 steps with 4000 atoms Performance: 3.052 ns/day, 7.865 hours/ns, 35.320 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.777 | 27.777 | 27.777 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1698 | 0.1698 | 0.1698 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30534 | 0.30534 | 0.30534 | 0.0 | 1.08 Other | | 0.06054 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698412 ave 698412 max 698412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698412 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.448442523433, Press = 0.0397690937349246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -14885.896 -14885.896 -15061.743 -15061.743 340.1887 340.1887 68284.178 68284.178 311.87015 311.87015 68000 -14889.479 -14889.479 -15066.739 -15066.739 342.92178 342.92178 68262.539 68262.539 174.32717 174.32717 Loop time of 26.4337 on 1 procs for 1000 steps with 4000 atoms Performance: 3.269 ns/day, 7.343 hours/ns, 37.830 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.993 | 25.993 | 25.993 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11148 | 0.11148 | 0.11148 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24843 | 0.24843 | 0.24843 | 0.0 | 0.94 Other | | 0.0808 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698422 ave 698422 max 698422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698422 Ave neighs/atom = 174.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.443057939589, Press = -0.376184235821123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -14889.479 -14889.479 -15066.739 -15066.739 342.92178 342.92178 68262.539 68262.539 174.32717 174.32717 69000 -14884.692 -14884.692 -15056.511 -15056.511 332.39594 332.39594 68314.408 68314.408 322.71439 322.71439 Loop time of 27.0461 on 1 procs for 1000 steps with 4000 atoms Performance: 3.195 ns/day, 7.513 hours/ns, 36.974 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.656 | 26.656 | 26.656 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071399 | 0.071399 | 0.071399 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29781 | 0.29781 | 0.29781 | 0.0 | 1.10 Other | | 0.02045 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698842 ave 698842 max 698842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698842 Ave neighs/atom = 174.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.451330949572, Press = -0.532191662682493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -14884.692 -14884.692 -15056.511 -15056.511 332.39594 332.39594 68314.408 68314.408 322.71439 322.71439 70000 -14889.672 -14889.672 -15062.172 -15062.172 333.71312 333.71312 68277.166 68277.166 372.49575 372.49575 Loop time of 26.8057 on 1 procs for 1000 steps with 4000 atoms Performance: 3.223 ns/day, 7.446 hours/ns, 37.305 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.283 | 26.283 | 26.283 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15172 | 0.15172 | 0.15172 | 0.0 | 0.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35047 | 0.35047 | 0.35047 | 0.0 | 1.31 Other | | 0.02053 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697904 ave 697904 max 697904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697904 Ave neighs/atom = 174.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.468712605139, Press = -0.0567763758312228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -14889.672 -14889.672 -15062.172 -15062.172 333.71312 333.71312 68277.166 68277.166 372.49575 372.49575 71000 -14891.504 -14891.504 -15064.779 -15064.779 335.2125 335.2125 68307.666 68307.666 -692.87413 -692.87413 Loop time of 27.3933 on 1 procs for 1000 steps with 4000 atoms Performance: 3.154 ns/day, 7.609 hours/ns, 36.505 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.022 | 27.022 | 27.022 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11124 | 0.11124 | 0.11124 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23945 | 0.23945 | 0.23945 | 0.0 | 0.87 Other | | 0.02056 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698392 ave 698392 max 698392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698392 Ave neighs/atom = 174.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.459416017345, Press = -0.266097596421383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -14891.504 -14891.504 -15064.779 -15064.779 335.2125 335.2125 68307.666 68307.666 -692.87413 -692.87413 72000 -14886.208 -14886.208 -15059.701 -15059.701 335.63465 335.63465 68404.268 68404.268 -2476.2662 -2476.2662 Loop time of 26.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 3.204 ns/day, 7.490 hours/ns, 37.089 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.631 | 26.631 | 26.631 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072233 | 0.072233 | 0.072233 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23852 | 0.23852 | 0.23852 | 0.0 | 0.88 Other | | 0.02034 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698626 ave 698626 max 698626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698626 Ave neighs/atom = 174.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.463681753994, Press = 0.301292054862505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -14886.208 -14886.208 -15059.701 -15059.701 335.63465 335.63465 68404.268 68404.268 -2476.2662 -2476.2662 73000 -14891.354 -14891.354 -15061.011 -15061.011 328.2134 328.2134 68266.519 68266.519 810.25221 810.25221 Loop time of 26.387 on 1 procs for 1000 steps with 4000 atoms Performance: 3.274 ns/day, 7.330 hours/ns, 37.897 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.076 | 26.076 | 26.076 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091736 | 0.091736 | 0.091736 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17881 | 0.17881 | 0.17881 | 0.0 | 0.68 Other | | 0.04069 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697490 ave 697490 max 697490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697490 Ave neighs/atom = 174.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.451128665914, Press = 0.379496323282536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -14891.354 -14891.354 -15061.011 -15061.011 328.2134 328.2134 68266.519 68266.519 810.25221 810.25221 74000 -14888.47 -14888.47 -15059.55 -15059.55 330.96686 330.96686 68277.896 68277.896 803.94061 803.94061 Loop time of 26.2337 on 1 procs for 1000 steps with 4000 atoms Performance: 3.293 ns/day, 7.287 hours/ns, 38.119 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.782 | 25.782 | 25.782 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091684 | 0.091684 | 0.091684 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33914 | 0.33914 | 0.33914 | 0.0 | 1.29 Other | | 0.0206 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698540 ave 698540 max 698540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698540 Ave neighs/atom = 174.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.427198029528, Press = -0.0314751890559189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -14888.47 -14888.47 -15059.55 -15059.55 330.96686 330.96686 68277.896 68277.896 803.94061 803.94061 75000 -14890.291 -14890.291 -15062.47 -15062.47 333.09128 333.09128 68150.156 68150.156 3668.2636 3668.2636 Loop time of 27.3985 on 1 procs for 1000 steps with 4000 atoms Performance: 3.153 ns/day, 7.611 hours/ns, 36.498 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.067 | 27.067 | 27.067 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071786 | 0.071786 | 0.071786 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23957 | 0.23957 | 0.23957 | 0.0 | 0.87 Other | | 0.02062 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698498 ave 698498 max 698498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698498 Ave neighs/atom = 174.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415408061454, Press = 0.624904355037493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -14890.291 -14890.291 -15062.47 -15062.47 333.09128 333.09128 68150.156 68150.156 3668.2636 3668.2636 76000 -14890.397 -14890.397 -15061.206 -15061.206 330.44228 330.44228 68301.167 68301.167 -32.178505 -32.178505 Loop time of 28.1603 on 1 procs for 1000 steps with 4000 atoms Performance: 3.068 ns/day, 7.822 hours/ns, 35.511 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.707 | 27.707 | 27.707 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093476 | 0.093476 | 0.093476 | 0.0 | 0.33 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29956 | 0.29956 | 0.29956 | 0.0 | 1.06 Other | | 0.06052 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699408 ave 699408 max 699408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699408 Ave neighs/atom = 174.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.390663077935, Press = -0.107156465434021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -14890.397 -14890.397 -15061.206 -15061.206 330.44228 330.44228 68301.167 68301.167 -32.178505 -32.178505 77000 -14891.33 -14891.33 -15060.843 -15060.843 327.93425 327.93425 68274.238 68274.238 686.10219 686.10219 Loop time of 22.8342 on 1 procs for 1000 steps with 4000 atoms Performance: 3.784 ns/day, 6.343 hours/ns, 43.794 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.429 | 22.429 | 22.429 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24142 | 0.24142 | 0.24142 | 0.0 | 1.06 Other | | 0.04077 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698412 ave 698412 max 698412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698412 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.397054903718, Press = 0.0216354473714023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -14891.33 -14891.33 -15060.843 -15060.843 327.93425 327.93425 68274.238 68274.238 686.10219 686.10219 78000 -14890.097 -14890.097 -15057.987 -15057.987 324.79465 324.79465 68351.162 68351.162 -848.88063 -848.88063 Loop time of 22.0406 on 1 procs for 1000 steps with 4000 atoms Performance: 3.920 ns/day, 6.122 hours/ns, 45.371 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.688 | 21.688 | 21.688 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071964 | 0.071964 | 0.071964 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25981 | 0.25981 | 0.25981 | 0.0 | 1.18 Other | | 0.02092 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698688 ave 698688 max 698688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698688 Ave neighs/atom = 174.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.402524651704, Press = -0.653483310223549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -14890.097 -14890.097 -15057.987 -15057.987 324.79465 324.79465 68351.162 68351.162 -848.88063 -848.88063 79000 -14889.88 -14889.88 -15059.812 -15059.812 328.745 328.745 68386.039 68386.039 -2053.3862 -2053.3862 Loop time of 25.0552 on 1 procs for 1000 steps with 4000 atoms Performance: 3.448 ns/day, 6.960 hours/ns, 39.912 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.653 | 24.653 | 24.653 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072252 | 0.072252 | 0.072252 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30954 | 0.30954 | 0.30954 | 0.0 | 1.24 Other | | 0.02081 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697870 ave 697870 max 697870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697870 Ave neighs/atom = 174.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.423597705786, Press = 0.129125695491676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -14889.88 -14889.88 -15059.812 -15059.812 328.745 328.745 68386.039 68386.039 -2053.3862 -2053.3862 80000 -14889.487 -14889.487 -15062.086 -15062.086 333.90268 333.90268 68352.619 68352.619 -1535.3829 -1535.3829 Loop time of 25.3658 on 1 procs for 1000 steps with 4000 atoms Performance: 3.406 ns/day, 7.046 hours/ns, 39.423 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.98 | 24.98 | 24.98 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21256 | 0.21256 | 0.21256 | 0.0 | 0.84 Other | | 0.06075 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697884 ave 697884 max 697884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697884 Ave neighs/atom = 174.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.417600767545, Press = -0.19659178222745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -14889.487 -14889.487 -15062.086 -15062.086 333.90268 333.90268 68352.619 68352.619 -1535.3829 -1535.3829 81000 -14890.613 -14890.613 -15063.795 -15063.795 335.032 335.032 68344.196 68344.196 -1505.0865 -1505.0865 Loop time of 26.2137 on 1 procs for 1000 steps with 4000 atoms Performance: 3.296 ns/day, 7.282 hours/ns, 38.148 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.865 | 25.865 | 25.865 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11177 | 0.11177 | 0.11177 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21599 | 0.21599 | 0.21599 | 0.0 | 0.82 Other | | 0.02091 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697882 ave 697882 max 697882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697882 Ave neighs/atom = 174.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.430470846713, Press = 0.118387366644246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -14890.613 -14890.613 -15063.795 -15063.795 335.032 335.032 68344.196 68344.196 -1505.0865 -1505.0865 82000 -14892.362 -14892.362 -15061.965 -15061.965 328.10868 328.10868 68276.813 68276.813 449.06283 449.06283 Loop time of 23.3648 on 1 procs for 1000 steps with 4000 atoms Performance: 3.698 ns/day, 6.490 hours/ns, 42.799 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.993 | 22.993 | 22.993 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13154 | 0.13154 | 0.13154 | 0.0 | 0.56 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.2194 | 0.2194 | 0.2194 | 0.0 | 0.94 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698462 ave 698462 max 698462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698462 Ave neighs/atom = 174.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.443671777594, Press = -0.0132577059618793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -14892.362 -14892.362 -15061.965 -15061.965 328.10868 328.10868 68276.813 68276.813 449.06283 449.06283 83000 -14887.553 -14887.553 -15059.246 -15059.246 332.15321 332.15321 68373.858 68373.858 -1586.7178 -1586.7178 Loop time of 24.3907 on 1 procs for 1000 steps with 4000 atoms Performance: 3.542 ns/day, 6.775 hours/ns, 40.999 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.95 | 23.95 | 23.95 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11205 | 0.11205 | 0.11205 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26809 | 0.26809 | 0.26809 | 0.0 | 1.10 Other | | 0.06072 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698616 ave 698616 max 698616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698616 Ave neighs/atom = 174.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.443428631501, Press = -0.0808970798902535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -14887.553 -14887.553 -15059.246 -15059.246 332.15321 332.15321 68373.858 68373.858 -1586.7178 -1586.7178 84000 -14892.404 -14892.404 -15063.086 -15063.086 330.19519 330.19519 68281.704 68281.704 194.81844 194.81844 Loop time of 25.1357 on 1 procs for 1000 steps with 4000 atoms Performance: 3.437 ns/day, 6.982 hours/ns, 39.784 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.785 | 24.785 | 24.785 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071919 | 0.071919 | 0.071919 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25846 | 0.25846 | 0.25846 | 0.0 | 1.03 Other | | 0.02075 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698090 ave 698090 max 698090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698090 Ave neighs/atom = 174.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.422371327502, Press = 0.49085778720305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -14892.404 -14892.404 -15063.086 -15063.086 330.19519 330.19519 68281.704 68281.704 194.81844 194.81844 85000 -14882.755 -14882.755 -15058.039 -15058.039 339.09847 339.09847 68337.865 68337.865 -462.55265 -462.55265 Loop time of 25.2645 on 1 procs for 1000 steps with 4000 atoms Performance: 3.420 ns/day, 7.018 hours/ns, 39.581 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.792 | 24.792 | 24.792 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11203 | 0.11203 | 0.11203 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33952 | 0.33952 | 0.33952 | 0.0 | 1.34 Other | | 0.02047 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698520 ave 698520 max 698520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698520 Ave neighs/atom = 174.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.419655062773, Press = 0.278066971827271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -14882.755 -14882.755 -15058.039 -15058.039 339.09847 339.09847 68337.865 68337.865 -462.55265 -462.55265 86000 -14886.305 -14886.305 -15061.61 -15061.61 339.13892 339.13892 68241.412 68241.412 1464.0881 1464.0881 Loop time of 22.4252 on 1 procs for 1000 steps with 4000 atoms Performance: 3.853 ns/day, 6.229 hours/ns, 44.593 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.034 | 22.034 | 22.034 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1119 | 0.1119 | 0.1119 | 0.0 | 0.50 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25882 | 0.25882 | 0.25882 | 0.0 | 1.15 Other | | 0.02065 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697796 ave 697796 max 697796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697796 Ave neighs/atom = 174.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.420018095253, Press = 0.370026678554768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -14886.305 -14886.305 -15061.61 -15061.61 339.13892 339.13892 68241.412 68241.412 1464.0881 1464.0881 87000 -14891.611 -14891.611 -15062.966 -15062.966 331.49742 331.49742 68225.703 68225.703 1543.246 1543.246 Loop time of 20.6025 on 1 procs for 1000 steps with 4000 atoms Performance: 4.194 ns/day, 5.723 hours/ns, 48.538 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.261 | 20.261 | 20.261 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071937 | 0.071937 | 0.071937 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23911 | 0.23911 | 0.23911 | 0.0 | 1.16 Other | | 0.0307 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698862 ave 698862 max 698862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698862 Ave neighs/atom = 174.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.403349448718, Press = 0.725491445642506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -14891.611 -14891.611 -15062.966 -15062.966 331.49742 331.49742 68225.703 68225.703 1543.246 1543.246 88000 -14885.133 -14885.133 -15060.585 -15060.585 339.42385 339.42385 68297.147 68297.147 230.68759 230.68759 Loop time of 21.7631 on 1 procs for 1000 steps with 4000 atoms Performance: 3.970 ns/day, 6.045 hours/ns, 45.949 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.461 | 21.461 | 21.461 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072053 | 0.072053 | 0.072053 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20936 | 0.20936 | 0.20936 | 0.0 | 0.96 Other | | 0.02085 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698916 ave 698916 max 698916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698916 Ave neighs/atom = 174.729 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.412016066955, Press = 0.400237027708908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -14885.133 -14885.133 -15060.585 -15060.585 339.42385 339.42385 68297.147 68297.147 230.68759 230.68759 89000 -14891.554 -14891.554 -15062.847 -15062.847 331.37794 331.37794 68220.592 68220.592 1725.6253 1725.6253 Loop time of 21.7761 on 1 procs for 1000 steps with 4000 atoms Performance: 3.968 ns/day, 6.049 hours/ns, 45.922 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.384 | 21.384 | 21.384 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091906 | 0.091906 | 0.091906 | 0.0 | 0.42 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23937 | 0.23937 | 0.23937 | 0.0 | 1.10 Other | | 0.06082 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698614 ave 698614 max 698614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698614 Ave neighs/atom = 174.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.430193261021, Press = 0.0718618146145766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -14891.554 -14891.554 -15062.847 -15062.847 331.37794 331.37794 68220.592 68220.592 1725.6253 1725.6253 90000 -14888.703 -14888.703 -15059.351 -15059.351 330.13032 330.13032 68290.112 68290.112 516.45483 516.45483 Loop time of 22.1132 on 1 procs for 1000 steps with 4000 atoms Performance: 3.907 ns/day, 6.143 hours/ns, 45.222 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.772 | 21.772 | 21.772 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092012 | 0.092012 | 0.092012 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22897 | 0.22897 | 0.22897 | 0.0 | 1.04 Other | | 0.02057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698692 ave 698692 max 698692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698692 Ave neighs/atom = 174.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.416129059976, Press = 0.103518829155243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -14888.703 -14888.703 -15059.351 -15059.351 330.13032 330.13032 68290.112 68290.112 516.45483 516.45483 91000 -14898.502 -14898.502 -15066.163 -15066.163 324.35051 324.35051 68280.202 68280.202 -337.02786 -337.02786 Loop time of 19.8724 on 1 procs for 1000 steps with 4000 atoms Performance: 4.348 ns/day, 5.520 hours/ns, 50.321 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.519 | 19.519 | 19.519 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052326 | 0.052326 | 0.052326 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28018 | 0.28018 | 0.28018 | 0.0 | 1.41 Other | | 0.02087 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698192 ave 698192 max 698192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698192 Ave neighs/atom = 174.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.38965078885, Press = 0.17081923652757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -14898.502 -14898.502 -15066.163 -15066.163 324.35051 324.35051 68280.202 68280.202 -337.02786 -337.02786 92000 -14886.783 -14886.783 -15059.512 -15059.512 334.15734 334.15734 68251.212 68251.212 1477.2898 1477.2898 Loop time of 17.936 on 1 procs for 1000 steps with 4000 atoms Performance: 4.817 ns/day, 4.982 hours/ns, 55.754 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.663 | 17.663 | 17.663 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051905 | 0.051905 | 0.051905 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20003 | 0.20003 | 0.20003 | 0.0 | 1.12 Other | | 0.02064 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698900 ave 698900 max 698900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698900 Ave neighs/atom = 174.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.376294709305, Press = -0.226186243493279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -14886.783 -14886.783 -15059.512 -15059.512 334.15734 334.15734 68251.212 68251.212 1477.2898 1477.2898 93000 -14889.413 -14889.413 -15062.286 -15062.286 334.43554 334.43554 68268.869 68268.869 592.14921 592.14921 Loop time of 24.7924 on 1 procs for 1000 steps with 4000 atoms Performance: 3.485 ns/day, 6.887 hours/ns, 40.335 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.364 | 24.364 | 24.364 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22409 | 0.22409 | 0.22409 | 0.0 | 0.90 Other | | 0.08125 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698538 ave 698538 max 698538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698538 Ave neighs/atom = 174.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.392304008147, Press = -0.135800192710428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -14889.413 -14889.413 -15062.286 -15062.286 334.43554 334.43554 68268.869 68268.869 592.14921 592.14921 94000 -14892.344 -14892.344 -15063.983 -15063.983 332.04791 332.04791 68205.087 68205.087 1909.6442 1909.6442 Loop time of 23.3995 on 1 procs for 1000 steps with 4000 atoms Performance: 3.692 ns/day, 6.500 hours/ns, 42.736 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.923 | 22.923 | 22.923 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17292 | 0.17292 | 0.17292 | 0.0 | 0.74 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28287 | 0.28287 | 0.28287 | 0.0 | 1.21 Other | | 0.02107 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698524 ave 698524 max 698524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698524 Ave neighs/atom = 174.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.388643994308, Press = 0.482052253271515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -14892.344 -14892.344 -15063.983 -15063.983 332.04791 332.04791 68205.087 68205.087 1909.6442 1909.6442 95000 -14888.041 -14888.041 -15063.371 -15063.371 339.18735 339.18735 68288.135 68288.135 4.9633116 4.9633116 Loop time of 25.2386 on 1 procs for 1000 steps with 4000 atoms Performance: 3.423 ns/day, 7.011 hours/ns, 39.622 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.82 | 24.82 | 24.82 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13397 | 0.13397 | 0.13397 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24313 | 0.24313 | 0.24313 | 0.0 | 0.96 Other | | 0.04099 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699034 ave 699034 max 699034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699034 Ave neighs/atom = 174.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.373446049875, Press = -0.430261255794191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -14888.041 -14888.041 -15063.371 -15063.371 339.18735 339.18735 68288.135 68288.135 4.9633116 4.9633116 96000 -14892.726 -14892.726 -15061.238 -15061.238 325.99864 325.99864 68290.176 68290.176 167.05028 167.05028 Loop time of 27.0535 on 1 procs for 1000 steps with 4000 atoms Performance: 3.194 ns/day, 7.515 hours/ns, 36.964 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.665 | 26.665 | 26.665 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10505 | 0.10505 | 0.10505 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22237 | 0.22237 | 0.22237 | 0.0 | 0.82 Other | | 0.06099 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698342 ave 698342 max 698342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698342 Ave neighs/atom = 174.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.379242089344, Press = -0.185745134895674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -14892.726 -14892.726 -15061.238 -15061.238 325.99864 325.99864 68290.176 68290.176 167.05028 167.05028 97000 -14880.923 -14880.923 -15057.025 -15057.025 340.68109 340.68109 68359.236 68359.236 -827.50448 -827.50448 Loop time of 24.7815 on 1 procs for 1000 steps with 4000 atoms Performance: 3.486 ns/day, 6.884 hours/ns, 40.353 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.463 | 24.463 | 24.463 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053495 | 0.053495 | 0.053495 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24369 | 0.24369 | 0.24369 | 0.0 | 0.98 Other | | 0.02157 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698298 ave 698298 max 698298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698298 Ave neighs/atom = 174.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.391864551492, Press = 0.00679878299898485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -14880.923 -14880.923 -15057.025 -15057.025 340.68109 340.68109 68359.236 68359.236 -827.50448 -827.50448 98000 -14892.631 -14892.631 -15060.864 -15060.864 325.45823 325.45823 68341.123 68341.123 -1097.9803 -1097.9803 Loop time of 21.0253 on 1 procs for 1000 steps with 4000 atoms Performance: 4.109 ns/day, 5.840 hours/ns, 47.562 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.68 | 20.68 | 20.68 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20168 | 0.20168 | 0.20168 | 0.0 | 0.96 Other | | 0.03088 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697718 ave 697718 max 697718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697718 Ave neighs/atom = 174.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.403337899307, Press = 0.0866016332291655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -14892.631 -14892.631 -15060.864 -15060.864 325.45823 325.45823 68341.123 68341.123 -1097.9803 -1097.9803 99000 -14886.737 -14886.737 -15059.411 -15059.411 334.04881 334.04881 68332.642 68332.642 -598.62495 -598.62495 Loop time of 22.6567 on 1 procs for 1000 steps with 4000 atoms Performance: 3.813 ns/day, 6.294 hours/ns, 44.137 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.34 | 22.34 | 22.34 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092296 | 0.092296 | 0.092296 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20229 | 0.20229 | 0.20229 | 0.0 | 0.89 Other | | 0.02174 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698000 ave 698000 max 698000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698000 Ave neighs/atom = 174.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.401931649648, Press = 0.55965050408199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -14886.737 -14886.737 -15059.411 -15059.411 334.04881 334.04881 68332.642 68332.642 -598.62495 -598.62495 100000 -14894.671 -14894.671 -15064.351 -15064.351 328.25713 328.25713 68239.409 68239.409 912.54985 912.54985 Loop time of 25.458 on 1 procs for 1000 steps with 4000 atoms Performance: 3.394 ns/day, 7.072 hours/ns, 39.280 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25 | 25 | 25 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07345 | 0.07345 | 0.07345 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34371 | 0.34371 | 0.34371 | 0.0 | 1.35 Other | | 0.04119 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697938 ave 697938 max 697938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697938 Ave neighs/atom = 174.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.404168185799, Press = -0.0666368409413722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -14894.671 -14894.671 -15064.351 -15064.351 328.25713 328.25713 68239.409 68239.409 912.54985 912.54985 101000 -14887.298 -14887.298 -15060.527 -15060.527 335.123 335.123 68291.462 68291.462 216.91018 216.91018 Loop time of 25.9364 on 1 procs for 1000 steps with 4000 atoms Performance: 3.331 ns/day, 7.205 hours/ns, 38.556 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.639 | 25.639 | 25.639 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05324 | 0.05324 | 0.05324 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2228 | 0.2228 | 0.2228 | 0.0 | 0.86 Other | | 0.02099 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698768 ave 698768 max 698768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698768 Ave neighs/atom = 174.692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.398139878394, Press = -0.327598443144121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -14887.298 -14887.298 -15060.527 -15060.527 335.123 335.123 68291.462 68291.462 216.91018 216.91018 102000 -14887.47 -14887.47 -15060.655 -15060.655 335.0375 335.0375 68232.295 68232.295 1700.9051 1700.9051 Loop time of 24.5837 on 1 procs for 1000 steps with 4000 atoms Performance: 3.515 ns/day, 6.829 hours/ns, 40.677 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.113 | 24.113 | 24.113 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16394 | 0.16394 | 0.16394 | 0.0 | 0.67 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.26382 | 0.26382 | 0.26382 | 0.0 | 1.07 Other | | 0.0425 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698242 ave 698242 max 698242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698242 Ave neighs/atom = 174.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.390650587036, Press = 0.0849190621304046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -14887.47 -14887.47 -15060.655 -15060.655 335.0375 335.0375 68232.295 68232.295 1700.9051 1700.9051 103000 -14887.047 -14887.047 -15061.002 -15061.002 336.52677 336.52677 68297.024 68297.024 53.345312 53.345312 Loop time of 23.9582 on 1 procs for 1000 steps with 4000 atoms Performance: 3.606 ns/day, 6.655 hours/ns, 41.739 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.643 | 23.643 | 23.643 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07317 | 0.07317 | 0.07317 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22149 | 0.22149 | 0.22149 | 0.0 | 0.92 Other | | 0.02077 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698472 ave 698472 max 698472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698472 Ave neighs/atom = 174.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.388071035615, Press = -0.00333935785279538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -14887.047 -14887.047 -15061.002 -15061.002 336.52677 336.52677 68297.024 68297.024 53.345312 53.345312 104000 -14895.133 -14895.133 -15062.875 -15062.875 324.50885 324.50885 68289.376 68289.376 -44.144232 -44.144232 Loop time of 25.3829 on 1 procs for 1000 steps with 4000 atoms Performance: 3.404 ns/day, 7.051 hours/ns, 39.397 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.102 | 25.102 | 25.102 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073222 | 0.073222 | 0.073222 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18636 | 0.18636 | 0.18636 | 0.0 | 0.73 Other | | 0.02116 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698302 ave 698302 max 698302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698302 Ave neighs/atom = 174.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.375731884555, Press = 0.262516600574374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -14895.133 -14895.133 -15062.875 -15062.875 324.50885 324.50885 68289.376 68289.376 -44.144232 -44.144232 105000 -14893.175 -14893.175 -15063.78 -15063.78 330.0454 330.0454 68280.607 68280.607 83.750156 83.750156 Loop time of 25.046 on 1 procs for 1000 steps with 4000 atoms Performance: 3.450 ns/day, 6.957 hours/ns, 39.927 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.608 | 24.608 | 24.608 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17356 | 0.17356 | 0.17356 | 0.0 | 0.69 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22305 | 0.22305 | 0.22305 | 0.0 | 0.89 Other | | 0.0409 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698392 ave 698392 max 698392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698392 Ave neighs/atom = 174.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.37147495268, Press = 0.580595092699151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -14893.175 -14893.175 -15063.78 -15063.78 330.0454 330.0454 68280.607 68280.607 83.750156 83.750156 106000 -14885.44 -14885.44 -15058.803 -15058.803 335.38263 335.38263 68319.675 68319.675 -182.83309 -182.83309 Loop time of 23.7815 on 1 procs for 1000 steps with 4000 atoms Performance: 3.633 ns/day, 6.606 hours/ns, 42.050 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.412 | 23.412 | 23.412 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053229 | 0.053229 | 0.053229 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25857 | 0.25857 | 0.25857 | 0.0 | 1.09 Other | | 0.05725 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698404 ave 698404 max 698404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698404 Ave neighs/atom = 174.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.369511092219, Press = 0.266089359698842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -14885.44 -14885.44 -15058.803 -15058.803 335.38263 335.38263 68319.675 68319.675 -182.83309 -182.83309 107000 -14890.8 -14890.8 -15060.459 -15060.459 328.21654 328.21654 68280.511 68280.511 567.04972 567.04972 Loop time of 23.8047 on 1 procs for 1000 steps with 4000 atoms Performance: 3.630 ns/day, 6.612 hours/ns, 42.009 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.406 | 23.406 | 23.406 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093918 | 0.093918 | 0.093918 | 0.0 | 0.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28383 | 0.28383 | 0.28383 | 0.0 | 1.19 Other | | 0.02124 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697652 ave 697652 max 697652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697652 Ave neighs/atom = 174.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.390098231014, Press = 0.273600181687143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -14890.8 -14890.8 -15060.459 -15060.459 328.21654 328.21654 68280.511 68280.511 567.04972 567.04972 108000 -14887.632 -14887.632 -15061.547 -15061.547 336.44955 336.44955 68243.676 68243.676 1393.4763 1393.4763 Loop time of 22.0714 on 1 procs for 1000 steps with 4000 atoms Performance: 3.915 ns/day, 6.131 hours/ns, 45.307 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.631 | 21.631 | 21.631 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13384 | 0.13384 | 0.13384 | 0.0 | 0.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26511 | 0.26511 | 0.26511 | 0.0 | 1.20 Other | | 0.04123 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698510 ave 698510 max 698510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698510 Ave neighs/atom = 174.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.387436048046, Press = 0.501111106963682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -14887.632 -14887.632 -15061.547 -15061.547 336.44955 336.44955 68243.676 68243.676 1393.4763 1393.4763 109000 -14887.741 -14887.741 -15060.676 -15060.676 334.55524 334.55524 68261.424 68261.424 1079.9114 1079.9114 Loop time of 22.8418 on 1 procs for 1000 steps with 4000 atoms Performance: 3.783 ns/day, 6.345 hours/ns, 43.779 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.542 | 22.542 | 22.542 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074099 | 0.074099 | 0.074099 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20377 | 0.20377 | 0.20377 | 0.0 | 0.89 Other | | 0.02171 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698608 ave 698608 max 698608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698608 Ave neighs/atom = 174.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.381145443863, Press = 0.222571771145632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -14887.741 -14887.741 -15060.676 -15060.676 334.55524 334.55524 68261.424 68261.424 1079.9114 1079.9114 110000 -14889.133 -14889.133 -15062.483 -15062.483 335.35734 335.35734 68241.34 68241.34 1333.4911 1333.4911 Loop time of 21.9478 on 1 procs for 1000 steps with 4000 atoms Performance: 3.937 ns/day, 6.097 hours/ns, 45.563 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.621 | 21.621 | 21.621 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072879 | 0.072879 | 0.072879 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2324 | 0.2324 | 0.2324 | 0.0 | 1.06 Other | | 0.02104 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698728 ave 698728 max 698728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698728 Ave neighs/atom = 174.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.378455810766, Press = 0.0138014511048106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -14889.133 -14889.133 -15062.483 -15062.483 335.35734 335.35734 68241.34 68241.34 1333.4911 1333.4911 111000 -14890.818 -14890.818 -15061.814 -15061.814 330.80268 330.80268 68275.498 68275.498 408.2108 408.2108 Loop time of 26.1131 on 1 procs for 1000 steps with 4000 atoms Performance: 3.309 ns/day, 7.254 hours/ns, 38.295 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.655 | 25.655 | 25.655 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11353 | 0.11353 | 0.11353 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30362 | 0.30362 | 0.30362 | 0.0 | 1.16 Other | | 0.04115 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698870 ave 698870 max 698870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698870 Ave neighs/atom = 174.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.379428441142, Press = 0.228688135719664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -14890.818 -14890.818 -15061.814 -15061.814 330.80268 330.80268 68275.498 68275.498 408.2108 408.2108 112000 -14890.188 -14890.188 -15062.297 -15062.297 332.95714 332.95714 68286.412 68286.412 125.93387 125.93387 Loop time of 29.8393 on 1 procs for 1000 steps with 4000 atoms Performance: 2.896 ns/day, 8.289 hours/ns, 33.513 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.381 | 29.381 | 29.381 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09299 | 0.09299 | 0.09299 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28389 | 0.28389 | 0.28389 | 0.0 | 0.95 Other | | 0.08137 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698564 ave 698564 max 698564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698564 Ave neighs/atom = 174.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.383539477658, Press = 0.0599855684920033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -14890.188 -14890.188 -15062.297 -15062.297 332.95714 332.95714 68286.412 68286.412 125.93387 125.93387 113000 -14885.919 -14885.919 -15057.786 -15057.786 332.48815 332.48815 68323.027 68323.027 -120.63443 -120.63443 Loop time of 30.3673 on 1 procs for 1000 steps with 4000 atoms Performance: 2.845 ns/day, 8.435 hours/ns, 32.930 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.911 | 29.911 | 29.911 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11322 | 0.11322 | 0.11322 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32232 | 0.32232 | 0.32232 | 0.0 | 1.06 Other | | 0.02109 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698414 ave 698414 max 698414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698414 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.38274931528, Press = 0.0825832897947513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -14885.919 -14885.919 -15057.786 -15057.786 332.48815 332.48815 68323.027 68323.027 -120.63443 -120.63443 114000 -14890.878 -14890.878 -15064.209 -15064.209 335.32061 335.32061 68281.726 68281.726 6.0391413 6.0391413 Loop time of 28.264 on 1 procs for 1000 steps with 4000 atoms Performance: 3.057 ns/day, 7.851 hours/ns, 35.381 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.866 | 27.866 | 27.866 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093874 | 0.093874 | 0.093874 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28258 | 0.28258 | 0.28258 | 0.0 | 1.00 Other | | 0.02125 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697946 ave 697946 max 697946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697946 Ave neighs/atom = 174.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.375475102295, Press = 0.210736015052814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -14890.878 -14890.878 -15064.209 -15064.209 335.32061 335.32061 68281.726 68281.726 6.0391413 6.0391413 115000 -14886.382 -14886.382 -15058.634 -15058.634 333.23311 333.23311 68296.021 68296.021 410.03789 410.03789 Loop time of 29.0976 on 1 procs for 1000 steps with 4000 atoms Performance: 2.969 ns/day, 8.083 hours/ns, 34.367 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.741 | 28.741 | 28.741 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07358 | 0.07358 | 0.07358 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26161 | 0.26161 | 0.26161 | 0.0 | 0.90 Other | | 0.02099 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698710 ave 698710 max 698710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698710 Ave neighs/atom = 174.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.368927401376, Press = 0.139398302555334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -14886.382 -14886.382 -15058.634 -15058.634 333.23311 333.23311 68296.021 68296.021 410.03789 410.03789 116000 -14894.173 -14894.173 -15063.492 -15063.492 327.55735 327.55735 68301.791 68301.791 -415.99191 -415.99191 Loop time of 24.5345 on 1 procs for 1000 steps with 4000 atoms Performance: 3.522 ns/day, 6.815 hours/ns, 40.759 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.1 | 24.1 | 24.1 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.133 | 0.133 | 0.133 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26092 | 0.26092 | 0.26092 | 0.0 | 1.06 Other | | 0.04102 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697984 ave 697984 max 697984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697984 Ave neighs/atom = 174.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.367645518864, Press = -0.0933747709655462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -14894.173 -14894.173 -15063.492 -15063.492 327.55735 327.55735 68301.791 68301.791 -415.99191 -415.99191 117000 -14890.254 -14890.254 -15058.771 -15058.771 326.0084 326.0084 68298.596 68298.596 353.65574 353.65574 Loop time of 25.5256 on 1 procs for 1000 steps with 4000 atoms Performance: 3.385 ns/day, 7.090 hours/ns, 39.176 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.151 | 25.151 | 25.151 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092989 | 0.092989 | 0.092989 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22123 | 0.22123 | 0.22123 | 0.0 | 0.87 Other | | 0.06066 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698362 ave 698362 max 698362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698362 Ave neighs/atom = 174.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.364119777658, Press = -0.586862571608594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -14890.254 -14890.254 -15058.771 -15058.771 326.0084 326.0084 68298.596 68298.596 353.65574 353.65574 118000 -14890.382 -14890.382 -15058.872 -15058.872 325.95641 325.95641 68313.727 68313.727 -150.09465 -150.09465 Loop time of 27.6561 on 1 procs for 1000 steps with 4000 atoms Performance: 3.124 ns/day, 7.682 hours/ns, 36.158 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.248 | 27.248 | 27.248 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052914 | 0.052914 | 0.052914 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31423 | 0.31423 | 0.31423 | 0.0 | 1.14 Other | | 0.04091 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698300 ave 698300 max 698300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698300 Ave neighs/atom = 174.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.364341397626, Press = -0.00698422869862706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -14890.382 -14890.382 -15058.872 -15058.872 325.95641 325.95641 68313.727 68313.727 -150.09465 -150.09465 119000 -14887.038 -14887.038 -15060.545 -15060.545 335.66215 335.66215 68255.603 68255.603 1294.3506 1294.3506 Loop time of 23.3753 on 1 procs for 1000 steps with 4000 atoms Performance: 3.696 ns/day, 6.493 hours/ns, 42.780 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.03 | 23.03 | 23.03 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083439 | 0.083439 | 0.083439 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24121 | 0.24121 | 0.24121 | 0.0 | 1.03 Other | | 0.02065 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698352 ave 698352 max 698352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698352 Ave neighs/atom = 174.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 68295.9781377727 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0